1-(1-butyl-1H-pyrazol-5-yl)-3-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea

• ChemBase编号: 716355
• 分子式: C13H21N7O
• 平均质量: 291.35214
• 单一同位素质量: 291.18075833
• SMILES: c1(nc([nH]n1)C)C(NC(=O)Nc1n(ncc1)CCCC)C
• Canonical SMILES: CCCCn1nccc1NC(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C13H21N7O/c1-4-5-8-20-11(6-7-14-20)17-13(21)15-9(2)12-16-10(3)18-19-12/h6-7,9H,4-5,8H2,1-3H3,(H2,15,17,21)(H,16,18,19)
• InChIKey: FMIWSDWTHUOQMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-butyl-1H-pyrazol-5-yl)-3-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea
• IUPAC传统名: 1-(2-butylpyrazol-3-yl)-3-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea
• 别名: N-(1-butyl-1H-pyrazol-5-yl)-N'-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 9.026866
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4419549
• LogD (pH = 7.4): 1.4325831
• Log P: 1.4424347
• 摩尔折射率: 92.4441 cm^3
• 极化性: 29.615746 Å^3
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.12
• LOG S: -2.28
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6